ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1029.94937205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 -0.4743 0.0004 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8402 -81.1532 -77.0781 7.6820 -0.0005 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1029.94936870 Eh
Zero-point correction 0.110184 Eh
Thermal correction to Energy 0.121089 Eh
Thermal correction to Enthalpy 0.122033 Eh
Thermal correction to Gibbs Free Energy 0.073156 Eh
Sum of electronic and zero-point Energies -1029.839184 Eh
Sum of electronic and thermal Energies -1029.828280 Eh
Sum of electronic and thermal Enthalpies -1029.827336 Eh
Sum of electronic and thermal Free Energies -1029.876212 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 0.9021 -0.0004 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5027 -83.1402 -77.0788 -2.9059 0.0008 -0.0018

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